logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IBS-ZINC06661582

MMsINC code: MMs01962012

Type: Tautomer
Formula: C20H14FN3
SMILES:   Fc1ccc(cc1)C1n2c(nc3c2cccc3)-c2c(N1)cccc2
InChI:   InChI=1/C20H14FN3/c21-14-11-9-13(10-12-14)19-22-16-6-2-1-5-15(16)20-23-17-7-3-4-8-18(17)24(19)20/h1-12,19,22H/t19-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  

This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=88.0472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.351 g/mol  logS: -6.27316  SlogP: 4.9103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169164  Sterimol/B1: 2.45701  Sterimol/B2: 2.99773  Sterimol/B3: 4.5859
  Sterimol/B4: 8.83298  Sterimol/L: 13.6886 
 
 Surface and Volume Properties
  Accessible surface: 525.221  Positive charged surface: 277.592  Negative charged surface: 247.629  Volume: 297.25
  Hydrophobic surface: 479.156  Hydrophilic surface: 46.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

  search links for this molecule:  
   
Parent related molecule:


MMs01962011
IBS-ZINC06661582